REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p46_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQXVESGGG LVQAGGSLRL ScAASGYAYT YIYXGWFRQA PGKEREGVAA DATA SEQUENCE XDSGGGGTLY ADSVKGRXTI SRDKGKNTVY LQXDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.050 176.000 0.084 0.000 1.003 1 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 1 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 2 V N 2.659 122.637 119.914 0.106 0.000 2.673 2 V HA -0.007 4.113 4.120 0.000 0.000 0.303 2 V C 0.512 176.650 176.094 0.074 0.000 1.046 2 V CA 0.746 63.115 62.300 0.114 0.000 1.126 2 V CB 0.784 32.679 31.823 0.121 0.000 0.934 2 V HN 0.550 nan 8.190 nan 0.000 0.487 6 E N 2.240 122.477 120.200 0.061 0.000 2.454 6 E HA 0.583 4.933 4.350 0.000 0.000 0.315 6 E C -1.069 175.603 176.600 0.121 0.000 0.907 6 E CA -0.003 56.461 56.400 0.106 0.000 0.797 6 E CB 1.662 31.424 29.700 0.102 0.000 1.396 6 E HN 0.979 nan 8.360 nan 0.000 0.389 7 S N 1.790 117.571 115.700 0.135 0.000 2.667 7 S HA 0.913 5.383 4.470 0.000 0.000 0.292 7 S C 0.738 175.390 174.600 0.086 0.000 1.126 7 S CA 0.095 58.352 58.200 0.096 0.000 0.881 7 S CB 1.932 65.180 63.200 0.079 0.000 1.132 7 S HN 1.005 nan 8.310 nan 0.000 0.492 8 G N -0.264 108.559 108.800 0.039 0.000 2.211 8 G HA2 0.046 4.006 3.960 0.000 0.000 0.201 8 G HA3 0.046 4.006 3.960 0.000 0.000 0.201 8 G C 0.605 175.477 174.900 -0.046 0.000 0.997 8 G CA -0.033 45.067 45.100 -0.000 0.000 0.652 8 G HN 1.410 nan 8.290 nan 0.000 0.500 9 G N -0.401 108.376 108.800 -0.038 0.000 2.634 9 G HA2 0.720 4.680 3.960 0.000 0.000 0.255 9 G HA3 0.720 4.680 3.960 0.000 0.000 0.255 9 G C 0.733 175.601 174.900 -0.055 0.000 1.205 9 G CA 1.122 46.180 45.100 -0.070 0.000 0.884 9 G HN 1.682 nan 8.290 nan 0.000 0.549 10 G N -1.355 107.408 108.800 -0.062 0.000 2.564 10 G HA2 0.492 4.452 3.960 0.000 0.000 0.139 10 G HA3 0.492 4.452 3.960 0.000 0.000 0.139 10 G C -1.755 173.118 174.900 -0.045 0.000 1.147 10 G CA 0.039 45.114 45.100 -0.043 0.000 1.031 10 G HN 1.708 nan 8.290 nan 0.000 0.482 11 L N -0.005 121.194 121.223 -0.040 0.000 2.541 11 L HA 0.882 5.222 4.340 0.000 0.000 0.266 11 L C -1.123 175.727 176.870 -0.033 0.000 0.966 11 L CA -0.653 54.169 54.840 -0.031 0.000 0.871 11 L CB 1.617 43.665 42.059 -0.018 0.000 1.232 11 L HN 1.141 nan 8.230 nan 0.000 0.408 12 V N 4.042 123.934 119.914 -0.036 0.000 3.130 12 V HA 0.574 4.694 4.120 0.000 0.000 0.310 12 V C -0.519 175.558 176.094 -0.028 0.000 1.158 12 V CA -0.447 61.831 62.300 -0.036 0.000 1.029 12 V CB 2.587 34.380 31.823 -0.050 0.000 1.057 12 V HN 0.908 nan 8.190 nan 0.000 0.436 13 Q N 1.829 121.614 119.800 -0.025 0.000 2.312 13 Q HA 0.654 4.994 4.340 0.000 0.000 0.236 13 Q C 0.129 176.116 176.000 -0.022 0.000 0.965 13 Q CA -0.009 55.782 55.803 -0.020 0.000 0.894 13 Q CB 1.419 30.146 28.738 -0.017 0.000 1.225 13 Q HN 1.030 nan 8.270 nan 0.000 0.478 14 A N 0.855 123.665 122.820 -0.017 0.000 2.567 14 A HA 0.341 4.661 4.320 0.000 0.000 0.240 14 A C 1.136 178.708 177.584 -0.020 0.000 1.053 14 A CA 0.918 52.945 52.037 -0.016 0.000 0.755 14 A CB -0.771 18.222 19.000 -0.011 0.000 0.978 14 A HN 1.002 nan 8.150 nan 0.000 0.507 15 G N 1.462 110.248 108.800 -0.023 0.000 2.195 15 G HA2 -0.003 3.957 3.960 0.000 0.000 0.246 15 G HA3 -0.003 3.957 3.960 0.000 0.000 0.246 15 G C 0.946 175.827 174.900 -0.032 0.000 0.984 15 G CA 0.520 45.605 45.100 -0.026 0.000 0.633 15 G HN 1.925 nan 8.290 nan 0.000 0.525 16 G N -0.502 108.277 108.800 -0.035 0.000 2.563 16 G HA2 0.609 4.569 3.960 0.000 0.000 0.283 16 G HA3 0.609 4.569 3.960 0.000 0.000 0.283 16 G C -0.118 174.750 174.900 -0.053 0.000 1.309 16 G CA 0.635 45.711 45.100 -0.041 0.000 1.022 16 G HN 0.889 nan 8.290 nan 0.000 0.501 17 S N -1.214 114.452 115.700 -0.058 0.000 2.542 17 S HA 0.705 5.175 4.470 0.000 0.000 0.293 17 S C -0.640 173.910 174.600 -0.084 0.000 1.089 17 S CA -0.388 57.770 58.200 -0.071 0.000 0.961 17 S CB 1.502 64.665 63.200 -0.060 0.000 1.062 17 S HN 0.435 nan 8.310 nan 0.000 0.483 18 L N 1.579 122.734 121.223 -0.113 0.000 2.341 18 L HA 0.690 5.031 4.340 0.000 0.000 0.254 18 L C -0.535 176.251 176.870 -0.139 0.000 1.040 18 L CA -0.857 53.907 54.840 -0.128 0.000 0.837 18 L CB 2.304 44.259 42.059 -0.173 0.000 1.425 18 L HN 0.512 nan 8.230 nan 0.000 0.414 19 R N 1.517 121.941 120.500 -0.126 0.000 2.514 19 R HA 0.608 4.948 4.340 0.000 0.000 0.296 19 R C -1.933 174.301 176.300 -0.111 0.000 1.012 19 R CA -0.533 55.501 56.100 -0.111 0.000 0.897 19 R CB 1.369 31.639 30.300 -0.050 0.000 1.184 19 R HN 0.530 nan 8.270 nan 0.000 0.440 20 L N 2.527 123.629 121.223 -0.202 0.000 2.334 20 L HA 0.555 4.895 4.340 0.000 0.000 0.275 20 L C -0.120 176.816 176.870 0.110 0.000 1.036 20 L CA -0.797 53.931 54.840 -0.188 0.000 0.807 20 L CB 2.036 43.677 42.059 -0.698 0.000 1.231 20 L HN 0.614 nan 8.230 nan 0.000 0.438 21 S N 0.661 116.523 115.700 0.268 0.000 2.566 21 S HA 0.667 5.137 4.470 0.000 0.000 0.298 21 S C -1.185 173.569 174.600 0.257 0.000 1.083 21 S CA -0.584 57.789 58.200 0.287 0.000 0.978 21 S CB 2.234 65.593 63.200 0.266 0.000 1.073 21 S HN 0.743 nan 8.310 nan 0.000 0.491 22 c N 2.066 120.669 118.600 0.005 0.000 3.006 22 c HA 0.836 5.406 4.570 0.000 0.000 0.359 22 c C -1.104 172.887 174.090 -0.165 0.000 1.103 22 c CA -0.220 56.068 56.329 -0.069 0.000 1.286 22 c CB 0.015 42.392 42.510 -0.221 0.000 1.694 22 c HN 1.069 nan 8.230 nan 0.000 0.511 23 A N 3.719 126.486 122.820 -0.088 0.000 2.371 23 A HA 0.885 5.205 4.320 0.000 0.000 0.311 23 A C -0.135 177.433 177.584 -0.026 0.000 1.068 23 A CA 0.116 52.120 52.037 -0.054 0.000 0.744 23 A CB 1.326 20.323 19.000 -0.005 0.000 1.239 23 A HN 2.263 nan 8.150 nan 0.000 0.435 24 A N 1.858 124.687 122.820 0.016 0.000 2.437 24 A HA 0.542 4.863 4.320 0.000 0.000 0.303 24 A C 0.583 178.242 177.584 0.124 0.000 1.324 24 A CA 0.233 52.315 52.037 0.075 0.000 0.983 24 A CB -0.447 18.670 19.000 0.195 0.000 1.142 24 A HN 1.232 nan 8.150 nan 0.000 0.541 25 S N 2.217 117.971 115.700 0.090 0.000 2.562 25 S HA 0.533 5.003 4.470 0.000 0.000 0.275 25 S C 1.275 175.941 174.600 0.110 0.000 1.281 25 S CA 0.674 58.926 58.200 0.087 0.000 1.045 25 S CB 0.543 63.779 63.200 0.059 0.000 0.962 25 S HN 2.297 nan 8.310 nan 0.000 0.503 26 G N 2.482 111.341 108.800 0.098 0.000 2.143 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 26 G C -0.319 174.670 174.900 0.150 0.000 0.981 26 G CA 0.522 45.678 45.100 0.094 0.000 0.665 26 G HN 0.873 nan 8.290 nan 0.000 0.528 27 Y N 0.686 120.994 120.300 0.013 0.000 2.330 27 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 27 Y C 0.957 176.796 175.900 -0.103 0.000 1.036 27 Y CA -0.596 57.491 58.100 -0.022 0.000 1.125 27 Y CB 1.617 40.073 38.460 -0.007 0.000 1.194 27 Y HN 0.275 nan 8.280 nan 0.000 0.469 28 A N 5.006 127.477 122.820 -0.581 0.000 2.238 28 A HA 0.192 4.512 4.320 0.000 0.000 0.210 28 A C -0.509 176.482 177.584 -0.988 0.000 1.179 28 A CA 0.378 52.021 52.037 -0.658 0.000 0.827 28 A CB -0.380 18.236 19.000 -0.641 0.000 0.856 28 A HN 0.722 nan 8.150 nan 0.000 0.488 29 Y N -1.364 118.397 120.300 -0.899 0.000 2.782 29 Y HA 0.555 5.105 4.550 -0.000 0.000 0.329 29 Y C 0.460 176.120 175.900 -0.400 0.000 1.192 29 Y CA -0.931 56.812 58.100 -0.595 0.000 1.216 29 Y CB 0.614 38.732 38.460 -0.570 0.000 1.447 29 Y HN -0.163 nan 8.280 nan 0.000 0.616 30 T N 0.938 115.506 114.554 0.023 0.000 2.791 30 T HA 0.305 4.655 4.350 0.000 0.000 0.288 30 T C -1.324 173.472 174.700 0.160 0.000 0.999 30 T CA -0.613 61.543 62.100 0.094 0.000 0.952 30 T CB -0.425 68.484 68.868 0.069 0.000 0.938 30 T HN 0.192 nan 8.240 nan 0.000 0.444 31 Y N 3.008 123.482 120.300 0.290 0.000 2.721 31 Y HA 0.052 4.602 4.550 0.000 0.000 0.329 31 Y C 1.657 177.602 175.900 0.074 0.000 1.211 31 Y CA -0.371 57.820 58.100 0.151 0.000 1.512 31 Y CB -0.092 38.388 38.460 0.033 0.000 1.249 31 Y HN 0.632 nan 8.280 nan 0.000 0.549 32 I N 1.883 122.591 120.570 0.231 0.000 2.193 32 I HA -0.231 3.939 4.170 0.000 0.000 0.240 32 I C 0.398 176.537 176.117 0.036 0.000 1.084 32 I CA 1.052 62.418 61.300 0.110 0.000 1.365 32 I CB -0.138 37.934 38.000 0.119 0.000 1.064 32 I HN 0.474 nan 8.210 nan 0.000 0.410 36 W N -0.628 120.544 121.300 -0.213 0.000 2.785 36 W HA 0.778 5.438 4.660 0.000 0.000 0.333 36 W C -1.074 175.288 176.519 -0.262 0.000 1.062 36 W CA -0.607 56.708 57.345 -0.050 0.000 1.233 36 W CB 2.244 31.731 29.460 0.046 0.000 1.413 36 W HN 0.373 nan 8.180 nan 0.000 0.489 37 F N 2.020 122.158 119.950 0.313 0.000 2.611 37 F HA 0.694 5.220 4.527 -0.000 0.000 0.324 37 F C 0.265 176.173 175.800 0.180 0.000 1.061 37 F CA -1.365 56.767 58.000 0.220 0.000 0.954 37 F CB 1.971 41.139 39.000 0.281 0.000 1.301 37 F HN 0.260 nan 8.300 nan 0.000 0.482 38 R N 0.942 121.540 120.500 0.164 0.000 2.781 38 R HA 0.729 5.069 4.340 0.000 0.000 0.269 38 R C -2.002 174.316 176.300 0.029 0.000 1.025 38 R CA -1.037 54.994 56.100 -0.115 0.000 0.914 38 R CB 2.504 32.247 30.300 -0.929 0.000 1.236 38 R HN 0.711 nan 8.270 nan 0.000 0.465 39 Q N 1.235 121.050 119.800 0.026 0.000 2.331 39 Q HA 0.496 4.836 4.340 0.000 0.000 0.249 39 Q C -1.821 174.204 176.000 0.041 0.000 0.913 39 Q CA -0.469 55.376 55.803 0.071 0.000 0.874 39 Q CB 2.348 31.185 28.738 0.165 0.000 1.384 39 Q HN 0.858 nan 8.270 nan 0.000 0.427 40 A N 4.400 127.230 122.820 0.017 0.000 2.286 40 A HA 0.757 5.077 4.320 0.000 0.000 0.286 40 A C -2.400 175.200 177.584 0.027 0.000 1.097 40 A CA -1.380 50.672 52.037 0.025 0.000 0.821 40 A CB 0.083 19.095 19.000 0.019 0.000 1.076 40 A HN 0.582 nan 8.150 nan 0.000 0.490 41 P HA 0.191 nan 4.420 nan 0.000 0.261 41 P C 0.949 178.257 177.300 0.013 0.000 1.173 41 P CA 2.042 65.155 63.100 0.022 0.000 0.760 41 P CB 0.376 32.088 31.700 0.020 0.000 0.783 42 G N 1.134 109.938 108.800 0.008 0.000 2.166 42 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 42 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 42 G C 0.210 175.110 174.900 0.000 0.000 0.986 42 G CA 0.194 45.295 45.100 0.002 0.000 0.683 42 G HN 0.530 nan 8.290 nan 0.000 0.527 43 K N -0.094 120.307 120.400 0.002 0.000 2.352 43 K HA 0.492 4.812 4.320 0.000 0.000 0.240 43 K C 0.075 176.673 176.600 -0.004 0.000 1.017 43 K CA -0.911 55.377 56.287 0.001 0.000 0.851 43 K CB 1.171 33.675 32.500 0.006 0.000 1.261 43 K HN 0.131 nan 8.250 nan 0.000 0.451 44 E N 1.694 121.892 120.200 -0.003 0.000 2.373 44 E HA 0.036 4.386 4.350 0.000 0.000 0.267 44 E C 0.225 176.825 176.600 0.000 0.000 1.032 44 E CA -0.049 56.347 56.400 -0.007 0.000 0.889 44 E CB 0.633 30.333 29.700 0.001 0.000 0.984 44 E HN 0.297 nan 8.360 nan 0.000 0.425 45 R N 2.212 122.703 120.500 -0.015 0.000 2.522 45 R HA -0.015 4.325 4.340 0.000 0.000 0.284 45 R C 0.082 176.431 176.300 0.082 0.000 1.032 45 R CA 0.267 56.376 56.100 0.014 0.000 1.049 45 R CB 0.351 30.599 30.300 -0.088 0.000 0.956 45 R HN 0.610 nan 8.270 nan 0.000 0.422 46 E N 2.767 123.040 120.200 0.122 0.000 2.312 46 E HA 0.445 4.795 4.350 0.000 0.000 0.267 46 E C -0.713 175.966 176.600 0.131 0.000 0.894 46 E CA -1.261 55.209 56.400 0.117 0.000 0.773 46 E CB 1.556 31.281 29.700 0.042 0.000 1.241 46 E HN 0.621 nan 8.360 nan 0.000 0.432 47 G N 0.666 109.481 108.800 0.024 0.000 2.432 47 G HA2 0.338 4.298 3.960 0.000 0.000 0.257 47 G HA3 0.338 4.298 3.960 0.000 0.000 0.257 47 G C 0.202 174.951 174.900 -0.253 0.000 1.238 47 G CA -0.485 44.392 45.100 -0.372 0.000 0.838 47 G HN 0.369 nan 8.290 nan 0.000 0.547 48 V N 1.308 121.042 119.914 -0.299 0.000 3.090 48 V HA 0.603 4.723 4.120 0.000 0.000 0.237 48 V C 1.050 177.138 176.094 -0.010 0.000 1.209 48 V CA 1.380 63.647 62.300 -0.056 0.000 1.209 48 V CB -0.038 31.829 31.823 0.073 0.000 0.971 48 V HN 1.197 nan 8.190 nan 0.000 0.477 49 A N -0.748 122.007 122.820 -0.108 0.000 2.583 49 A HA 0.869 5.189 4.320 0.000 0.000 0.298 49 A C -0.967 176.534 177.584 -0.139 0.000 1.055 49 A CA 0.263 52.216 52.037 -0.140 0.000 0.714 49 A CB 0.955 19.946 19.000 -0.015 0.000 1.277 49 A HN 0.818 nan 8.150 nan 0.000 0.406 53 S N -1.605 114.008 115.700 -0.145 0.000 2.562 53 S HA 0.223 4.693 4.470 0.000 0.000 0.221 53 S C 1.693 176.278 174.600 -0.025 0.000 0.975 53 S CA 0.588 58.763 58.200 -0.042 0.000 0.918 53 S CB -0.343 62.861 63.200 0.007 0.000 0.772 53 S HN 0.776 nan 8.310 nan 0.000 0.531 54 G N 0.249 109.022 108.800 -0.044 0.000 3.141 54 G HA2 0.454 4.414 3.960 0.000 0.000 0.218 54 G HA3 0.454 4.414 3.960 0.000 0.000 0.218 54 G C 1.060 175.951 174.900 -0.015 0.000 1.170 54 G CA -0.041 45.046 45.100 -0.020 0.000 0.769 54 G HN 1.160 nan 8.290 nan 0.000 0.546 55 G N -1.305 107.482 108.800 -0.021 0.000 2.179 55 G HA2 -0.061 3.899 3.960 0.000 0.000 0.260 55 G HA3 -0.061 3.899 3.960 0.000 0.000 0.260 55 G C 0.765 175.653 174.900 -0.019 0.000 0.977 55 G CA 0.369 45.465 45.100 -0.007 0.000 0.641 55 G HN 1.090 nan 8.290 nan 0.000 0.533 56 G N -1.853 106.919 108.800 -0.046 0.000 2.795 56 G HA2 0.622 4.582 3.960 0.000 0.000 0.267 56 G HA3 0.622 4.582 3.960 0.000 0.000 0.267 56 G C 1.316 176.177 174.900 -0.065 0.000 1.362 56 G CA 0.703 45.783 45.100 -0.034 0.000 1.048 56 G HN 1.825 nan 8.290 nan 0.000 0.547 57 G N -1.289 107.505 108.800 -0.011 0.000 2.225 57 G HA2 -0.206 3.754 3.960 0.000 0.000 0.267 57 G HA3 -0.206 3.754 3.960 0.000 0.000 0.267 57 G C 0.495 175.438 174.900 0.072 0.000 1.024 57 G CA 0.737 45.868 45.100 0.051 0.000 0.784 57 G HN 0.983 nan 8.290 nan 0.000 0.507 58 T N 0.107 114.667 114.554 0.010 0.000 2.926 58 T HA 0.567 4.917 4.350 0.000 0.000 0.307 58 T C 0.275 174.927 174.700 -0.081 0.000 1.059 58 T CA 0.192 62.260 62.100 -0.054 0.000 1.122 58 T CB 1.985 70.822 68.868 -0.052 0.000 0.972 58 T HN 0.517 nan 8.240 nan 0.000 0.545 59 L N 2.050 123.129 121.223 -0.240 0.000 2.505 59 L HA 0.526 4.866 4.340 0.000 0.000 0.259 59 L C -1.966 174.680 176.870 -0.373 0.000 0.952 59 L CA -0.904 53.825 54.840 -0.185 0.000 0.840 59 L CB 2.084 44.072 42.059 -0.117 0.000 1.358 59 L HN 0.691 nan 8.230 nan 0.000 0.409 60 Y N 1.347 121.647 120.300 -0.001 0.000 2.492 60 Y HA 0.611 5.161 4.550 -0.000 0.000 0.346 60 Y C 0.459 176.347 175.900 -0.019 0.000 0.997 60 Y CA -0.490 57.606 58.100 -0.007 0.000 1.025 60 Y CB 2.202 40.666 38.460 0.005 0.000 1.263 60 Y HN 0.640 nan 8.280 nan 0.000 0.454 61 A N 1.902 124.804 122.820 0.138 0.000 2.462 61 A HA 0.087 4.407 4.320 0.000 0.000 0.243 61 A C 1.149 178.783 177.584 0.084 0.000 1.076 61 A CA 0.043 52.125 52.037 0.075 0.000 0.773 61 A CB 0.166 19.190 19.000 0.040 0.000 1.010 61 A HN 0.952 nan 8.150 nan 0.000 0.493 62 D N 1.248 121.680 120.400 0.052 0.000 2.144 62 D HA -0.152 4.488 4.640 0.000 0.000 0.199 62 D C 2.176 178.487 176.300 0.018 0.000 0.984 62 D CA 1.954 55.974 54.000 0.034 0.000 0.834 62 D CB 0.087 40.901 40.800 0.025 0.000 0.955 62 D HN 0.727 nan 8.370 nan 0.000 0.465 63 S N 0.083 115.796 115.700 0.021 0.000 2.474 63 S HA -0.109 4.362 4.470 0.000 0.000 0.235 63 S C 1.913 176.519 174.600 0.010 0.000 0.997 63 S CA 1.084 59.293 58.200 0.014 0.000 0.949 63 S CB -0.086 63.126 63.200 0.020 0.000 0.766 63 S HN 0.212 nan 8.310 nan 0.000 0.517 64 V N -2.856 117.066 119.914 0.014 0.000 3.477 64 V HA 0.441 4.561 4.120 0.000 0.000 0.297 64 V C 0.411 176.456 176.094 -0.081 0.000 1.433 64 V CA -0.616 61.683 62.300 -0.003 0.000 1.052 64 V CB -0.583 31.273 31.823 0.054 0.000 0.895 64 V HN 0.274 nan 8.190 nan 0.000 0.438 65 K N 1.218 121.561 120.400 -0.095 0.000 2.448 65 K HA 0.422 4.742 4.320 0.000 0.000 0.278 65 K C 1.323 177.815 176.600 -0.180 0.000 1.009 65 K CA 1.184 57.347 56.287 -0.208 0.000 0.995 65 K CB 0.457 32.895 32.500 -0.104 0.000 0.917 65 K HN 0.757 nan 8.250 nan 0.000 0.481 66 G N 3.167 111.827 108.800 -0.233 0.000 2.217 66 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 66 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 66 G C 0.076 174.895 174.900 -0.135 0.000 0.990 66 G CA 0.256 45.266 45.100 -0.151 0.000 0.627 66 G HN 0.635 nan 8.290 nan 0.000 0.522 70 I N 3.305 124.076 120.570 0.335 0.000 2.612 70 I HA 0.720 4.890 4.170 0.000 0.000 0.295 70 I C 0.104 176.350 176.117 0.215 0.000 1.011 70 I CA 0.278 61.722 61.300 0.241 0.000 1.326 70 I CB 0.772 38.868 38.000 0.161 0.000 1.427 70 I HN 0.843 nan 8.210 nan 0.000 0.537 71 S N 6.516 122.372 115.700 0.259 0.000 2.570 71 S HA 0.689 5.159 4.470 0.000 0.000 0.270 71 S C -0.886 173.909 174.600 0.324 0.000 1.149 71 S CA -1.043 57.298 58.200 0.234 0.000 0.837 71 S CB 2.055 65.362 63.200 0.179 0.000 1.124 71 S HN 0.737 nan 8.310 nan 0.000 0.465 72 R N 0.056 120.702 120.500 0.243 0.000 2.867 72 R HA 0.501 4.841 4.340 0.000 0.000 0.268 72 R C -1.550 174.891 176.300 0.236 0.000 1.014 72 R CA -0.937 55.310 56.100 0.245 0.000 0.946 72 R CB 1.160 31.527 30.300 0.111 0.000 1.208 72 R HN 0.676 nan 8.270 nan 0.000 0.477 73 D N 2.576 123.126 120.400 0.249 0.000 2.343 73 D HA 0.063 4.703 4.640 0.000 0.000 0.255 73 D C -0.291 176.067 176.300 0.097 0.000 1.187 73 D CA 0.166 54.263 54.000 0.161 0.000 0.875 73 D CB 0.997 41.898 40.800 0.168 0.000 1.136 73 D HN 0.114 nan 8.370 nan 0.000 0.469 74 K N 0.649 121.090 120.400 0.068 0.000 2.524 74 K HA 0.164 4.485 4.320 0.000 0.000 0.279 74 K C 1.220 177.845 176.600 0.040 0.000 0.993 74 K CA 0.252 56.566 56.287 0.044 0.000 1.030 74 K CB 0.392 32.910 32.500 0.031 0.000 0.891 74 K HN 0.715 nan 8.250 nan 0.000 0.488 75 G N 1.811 110.631 108.800 0.034 0.000 2.168 75 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 75 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 75 G C -0.183 174.741 174.900 0.041 0.000 0.977 75 G CA 0.406 45.525 45.100 0.032 0.000 0.659 75 G HN 0.468 nan 8.290 nan 0.000 0.533 76 K N -0.337 120.097 120.400 0.057 0.000 2.400 76 K HA 0.429 4.749 4.320 0.000 0.000 0.246 76 K C -0.166 176.487 176.600 0.087 0.000 0.995 76 K CA -1.115 55.212 56.287 0.066 0.000 0.840 76 K CB 0.745 33.286 32.500 0.069 0.000 1.293 76 K HN 0.016 nan 8.250 nan 0.000 0.445 77 N N 1.906 120.669 118.700 0.105 0.000 3.052 77 N HA 0.049 4.790 4.740 0.000 0.000 0.302 77 N C -0.557 174.977 175.510 0.040 0.000 1.332 77 N CA 0.065 53.197 53.050 0.135 0.000 1.129 77 N CB 0.194 38.825 38.487 0.240 0.000 1.436 77 N HN 0.551 nan 8.380 nan 0.000 0.536 78 T N -3.215 111.333 114.554 -0.009 0.000 2.908 78 T HA 0.668 5.018 4.350 0.000 0.000 0.290 78 T C -0.298 174.275 174.700 -0.213 0.000 1.034 78 T CA -0.863 61.146 62.100 -0.152 0.000 1.010 78 T CB 2.495 71.283 68.868 -0.133 0.000 1.068 78 T HN -0.111 nan 8.240 nan 0.000 0.481 79 V N 1.978 121.652 119.914 -0.399 0.000 3.012 79 V HA 0.729 4.849 4.120 0.000 0.000 0.307 79 V C -2.204 173.771 176.094 -0.199 0.000 1.166 79 V CA -0.951 61.233 62.300 -0.194 0.000 0.974 79 V CB 2.030 33.785 31.823 -0.114 0.000 1.040 79 V HN 1.006 nan 8.190 nan 0.000 0.428 80 Y N 4.912 125.454 120.300 0.403 0.000 2.512 80 Y HA 0.761 5.311 4.550 -0.000 0.000 0.348 80 Y C -0.621 175.407 175.900 0.214 0.000 0.990 80 Y CA -0.926 57.377 58.100 0.338 0.000 1.033 80 Y CB 2.164 40.716 38.460 0.153 0.000 1.259 80 Y HN 0.551 nan 8.280 nan 0.000 0.461 81 L N 2.954 124.158 121.223 -0.031 0.000 2.316 81 L HA 0.501 4.841 4.340 0.000 0.000 0.280 81 L C -0.425 176.336 176.870 -0.182 0.000 1.006 81 L CA -0.506 54.157 54.840 -0.295 0.000 0.836 81 L CB 1.103 42.583 42.059 -0.965 0.000 1.221 81 L HN 0.735 nan 8.230 nan 0.000 0.418 85 S N -0.008 115.663 115.700 -0.048 0.000 3.447 85 S HA -0.220 4.250 4.470 0.000 0.000 0.371 85 S C 0.519 175.097 174.600 -0.037 0.000 0.951 85 S CA 0.188 58.364 58.200 -0.039 0.000 1.269 85 S CB -1.454 61.724 63.200 -0.037 0.000 0.919 85 S HN 0.316 nan 8.310 nan 0.000 0.516 86 L N 0.956 122.155 121.223 -0.041 0.000 2.456 86 L HA 0.219 4.559 4.340 0.000 0.000 0.272 86 L C 0.922 177.780 176.870 -0.019 0.000 1.189 86 L CA 0.419 55.238 54.840 -0.035 0.000 0.846 86 L CB 0.372 42.400 42.059 -0.053 0.000 1.111 86 L HN 0.293 nan 8.230 nan 0.000 0.475 87 K N 3.239 123.636 120.400 -0.005 0.000 2.221 87 K HA 0.366 4.686 4.320 0.000 0.000 0.243 87 K C -1.920 174.686 176.600 0.011 0.000 0.968 87 K CA -1.810 54.478 56.287 0.002 0.000 0.846 87 K CB 1.325 33.828 32.500 0.005 0.000 1.141 87 K HN 0.144 nan 8.250 nan 0.000 0.434 88 P HA -0.277 nan 4.420 nan 0.000 0.217 88 P C 0.972 178.288 177.300 0.027 0.000 1.151 88 P CA 1.484 64.593 63.100 0.015 0.000 0.849 88 P CB 0.108 31.814 31.700 0.010 0.000 0.787 89 E N -0.596 119.620 120.200 0.027 0.000 2.409 89 E HA -0.168 4.182 4.350 0.000 0.000 0.198 89 E C 0.648 177.282 176.600 0.056 0.000 1.024 89 E CA 0.822 57.242 56.400 0.034 0.000 0.861 89 E CB -0.708 29.008 29.700 0.025 0.000 0.788 89 E HN 0.223 nan 8.360 nan 0.000 0.521 90 D N 1.263 121.706 120.400 0.073 0.000 2.340 90 D HA 0.003 4.643 4.640 0.000 0.000 0.220 90 D C -0.138 176.278 176.300 0.193 0.000 1.039 90 D CA 0.393 54.477 54.000 0.140 0.000 0.866 90 D CB 0.229 41.097 40.800 0.114 0.000 0.913 90 D HN 0.057 nan 8.370 nan 0.000 0.523 91 T N 1.454 116.079 114.554 0.119 0.000 2.817 91 T HA 0.443 4.793 4.350 0.000 0.000 0.295 91 T C 0.192 174.978 174.700 0.143 0.000 0.958 91 T CA 0.016 62.187 62.100 0.120 0.000 1.157 91 T CB 0.874 69.780 68.868 0.064 0.000 0.898 91 T HN 0.137 nan 8.240 nan 0.000 0.536 92 A N 3.188 126.137 122.820 0.213 0.000 2.549 92 A HA 0.583 4.903 4.320 0.000 0.000 0.291 92 A C -0.194 177.511 177.584 0.202 0.000 1.034 92 A CA -1.068 51.053 52.037 0.139 0.000 0.655 92 A CB 0.643 19.631 19.000 -0.020 0.000 1.299 92 A HN 0.549 nan 8.150 nan 0.000 0.427 93 T N 1.672 116.274 114.554 0.080 0.000 2.851 93 T HA 0.495 4.845 4.350 0.000 0.000 0.298 93 T C -1.027 173.641 174.700 -0.053 0.000 0.977 93 T CA 1.008 63.111 62.100 0.005 0.000 1.126 93 T CB -0.306 68.505 68.868 -0.096 0.000 0.916 93 T HN 0.328 nan 8.240 nan 0.000 0.529 94 Y N 1.938 122.143 120.300 -0.158 0.000 2.352 94 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 94 Y C -0.461 175.455 175.900 0.026 0.000 0.992 94 Y CA -1.234 56.901 58.100 0.058 0.000 1.100 94 Y CB 1.148 39.665 38.460 0.095 0.000 1.192 94 Y HN 0.573 nan 8.280 nan 0.000 0.458 95 Y N 1.236 121.839 120.300 0.505 0.000 2.393 95 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 95 Y C 0.129 176.179 175.900 0.250 0.000 0.988 95 Y CA -1.012 57.325 58.100 0.396 0.000 1.078 95 Y CB 1.378 40.085 38.460 0.411 0.000 1.203 95 Y HN 0.639 nan 8.280 nan 0.000 0.453 96 c N 3.101 121.707 118.600 0.010 0.000 2.601 96 c HA 0.857 5.427 4.570 0.000 0.000 0.409 96 c C 0.146 173.956 174.090 -0.466 0.000 1.293 96 c CA -0.108 55.852 56.329 -0.615 0.000 2.101 96 c CB -1.293 40.849 42.510 -0.613 0.000 2.639 96 c HN 0.878 nan 8.230 nan 0.000 0.592 97 A N 3.770 126.170 122.820 -0.699 0.000 2.549 97 A HA 0.902 5.223 4.320 0.000 0.000 0.297 97 A C -0.949 176.279 177.584 -0.593 0.000 1.061 97 A CA 0.065 51.520 52.037 -0.970 0.000 0.690 97 A CB 1.271 19.160 19.000 -1.851 0.000 1.287 97 A HN 1.972 nan 8.150 nan 0.000 0.402 98 A N -0.020 122.522 122.820 -0.463 0.000 2.475 98 A HA 0.831 5.151 4.320 0.000 0.000 0.301 98 A C 0.656 177.899 177.584 -0.568 0.000 1.059 98 A CA 0.035 51.775 52.037 -0.495 0.000 0.710 98 A CB 1.095 19.507 19.000 -0.980 0.000 1.288 98 A HN 2.797 nan 8.150 nan 0.000 0.408 99 G N 0.094 108.622 108.800 -0.454 0.000 2.144 99 G HA2 0.197 4.157 3.960 0.000 0.000 0.218 99 G HA3 0.197 4.157 3.960 0.000 0.000 0.218 99 G C 0.750 175.430 174.900 -0.366 0.000 0.988 99 G CA 0.625 45.584 45.100 -0.235 0.000 0.659 99 G HN 1.952 nan 8.290 nan 0.000 0.522 100 G N -1.166 107.079 108.800 -0.924 0.000 3.135 100 G HA2 0.648 4.608 3.960 0.000 0.000 0.159 100 G HA3 0.648 4.608 3.960 0.000 0.000 0.159 100 G C -1.058 173.469 174.900 -0.622 0.000 1.244 100 G CA -0.540 43.899 45.100 -1.101 0.000 0.965 100 G HN 0.968 nan 8.290 nan 0.000 0.599 101 Y N 1.016 120.914 120.300 -0.671 0.000 2.322 101 Y HA 0.418 4.969 4.550 0.000 0.000 0.324 101 Y C 0.533 176.146 175.900 -0.478 0.000 1.027 101 Y CA -0.562 57.257 58.100 -0.470 0.000 1.179 101 Y CB 0.442 38.757 38.460 -0.242 0.000 1.136 101 Y HN 0.988 nan 8.280 nan 0.000 0.449 102 E N 2.448 121.685 120.200 -1.605 0.000 3.303 102 E HA -0.331 4.019 4.350 0.000 0.000 0.309 102 E C -0.507 175.909 176.600 -0.308 0.000 1.470 102 E CA 1.448 57.197 56.400 -1.084 0.000 1.869 102 E CB -0.895 28.213 29.700 -0.987 0.000 1.914 102 E HN 0.717 nan 8.360 nan 0.000 0.498 103 L N 0.888 122.007 121.223 -0.173 0.000 2.912 103 L HA 0.209 4.549 4.340 0.000 0.000 0.240 103 L C 0.449 177.450 176.870 0.218 0.000 1.262 103 L CA -0.049 54.784 54.840 -0.012 0.000 1.058 103 L CB -0.090 41.868 42.059 -0.168 0.000 1.383 103 L HN 0.149 nan 8.230 nan 0.000 0.512 104 R N 1.032 121.673 120.500 0.234 0.000 2.608 104 R HA 0.005 4.345 4.340 0.000 0.000 0.277 104 R C 0.952 177.476 176.300 0.374 0.000 1.341 104 R CA -0.249 56.003 56.100 0.253 0.000 1.199 104 R CB 0.159 30.571 30.300 0.186 0.000 1.156 104 R HN 0.214 nan 8.270 nan 0.000 0.558 105 D N 1.545 122.164 120.400 0.365 0.000 2.263 105 D HA -0.220 4.420 4.640 0.000 0.000 0.208 105 D C 1.102 177.581 176.300 0.299 0.000 0.971 105 D CA 0.959 55.112 54.000 0.254 0.000 0.867 105 D CB 0.061 40.837 40.800 -0.039 0.000 0.929 105 D HN 0.315 nan 8.370 nan 0.000 0.492 106 R N 0.099 120.707 120.500 0.180 0.000 2.193 106 R HA -0.057 4.283 4.340 0.000 0.000 0.229 106 R C 2.040 178.421 176.300 0.136 0.000 1.110 106 R CA 1.598 57.769 56.100 0.117 0.000 0.988 106 R CB -0.366 29.971 30.300 0.062 0.000 0.871 106 R HN 0.451 nan 8.270 nan 0.000 0.458 107 T N -2.899 111.748 114.554 0.154 0.000 3.113 107 T HA -0.002 4.348 4.350 0.000 0.000 0.256 107 T C 0.369 175.032 174.700 -0.062 0.000 1.131 107 T CA 0.187 62.307 62.100 0.033 0.000 1.074 107 T CB -0.072 68.791 68.868 -0.008 0.000 0.944 107 T HN -0.037 nan 8.240 nan 0.000 0.516 108 Y N 0.624 120.937 120.300 0.021 0.000 2.308 108 Y HA 0.614 5.165 4.550 0.001 0.000 0.329 108 Y C 1.509 177.429 175.900 0.034 0.000 1.111 108 Y CA -0.259 57.760 58.100 -0.135 0.000 1.179 108 Y CB 1.656 39.799 38.460 -0.529 0.000 1.201 108 Y HN 0.101 nan 8.280 nan 0.000 0.483 109 G N 1.186 109.996 108.800 0.016 0.000 2.748 109 G HA2 0.024 3.984 3.960 0.000 0.000 0.204 109 G HA3 0.024 3.984 3.960 0.000 0.000 0.204 109 G C -0.010 174.938 174.900 0.080 0.000 1.095 109 G CA -0.087 45.075 45.100 0.103 0.000 0.775 109 G HN 0.371 nan 8.290 nan 0.000 0.531 110 Q N 0.152 119.833 119.800 -0.199 0.000 2.303 110 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 110 Q C -1.590 174.179 176.000 -0.386 0.000 0.941 110 Q CA -0.296 55.375 55.803 -0.220 0.000 0.931 110 Q CB 1.707 30.220 28.738 -0.376 0.000 1.215 110 Q HN 0.392 nan 8.270 nan 0.000 0.437 111 W N 0.495 121.720 121.300 -0.126 0.000 2.819 111 W HA 0.600 5.260 4.660 -0.000 0.000 0.337 111 W C 0.598 177.087 176.519 -0.051 0.000 1.077 111 W CA -0.794 56.481 57.345 -0.117 0.000 1.226 111 W CB 1.698 31.069 29.460 -0.148 0.000 1.419 111 W HN 0.693 nan 8.180 nan 0.000 0.502 112 G N 0.593 109.503 108.800 0.183 0.000 2.580 112 G HA2 0.158 4.118 3.960 0.000 0.000 0.278 112 G HA3 0.158 4.118 3.960 0.000 0.000 0.278 112 G C 0.163 175.236 174.900 0.288 0.000 1.212 112 G CA -0.398 44.799 45.100 0.162 0.000 0.939 112 G HN 0.624 nan 8.290 nan 0.000 0.513 113 Q N -0.736 119.187 119.800 0.204 0.000 2.432 113 Q HA 0.272 4.612 4.340 0.000 0.000 0.205 113 Q C 1.035 177.143 176.000 0.180 0.000 0.945 113 Q CA 0.617 56.548 55.803 0.213 0.000 0.924 113 Q CB 0.263 29.075 28.738 0.124 0.000 1.016 113 Q HN 1.012 nan 8.270 nan 0.000 0.503 114 G N 1.111 109.949 108.800 0.064 0.000 2.907 114 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 114 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 114 G C -0.353 174.482 174.900 -0.107 0.000 1.115 114 G CA -0.337 44.584 45.100 -0.298 0.000 0.760 114 G HN 0.122 nan 8.290 nan 0.000 0.620 115 T N -0.697 113.832 114.554 -0.041 0.000 2.856 115 T HA 0.663 5.013 4.350 0.000 0.000 0.283 115 T C 0.091 174.794 174.700 0.005 0.000 1.008 115 T CA -0.617 61.485 62.100 0.003 0.000 0.997 115 T CB 2.154 71.045 68.868 0.039 0.000 0.992 115 T HN 1.062 nan 8.240 nan 0.000 0.454 116 Q N 1.655 121.457 119.800 0.004 0.000 2.300 116 Q HA 0.388 4.728 4.340 0.000 0.000 0.280 116 Q C -1.145 174.861 176.000 0.010 0.000 1.033 116 Q CA -0.008 55.809 55.803 0.024 0.000 0.903 116 Q CB 0.281 29.027 28.738 0.014 0.000 1.195 116 Q HN 0.657 nan 8.270 nan 0.000 0.386 117 V N 4.604 124.542 119.914 0.040 0.000 2.487 117 V HA 0.533 4.654 4.120 0.000 0.000 0.298 117 V C -0.470 175.631 176.094 0.011 0.000 1.028 117 V CA -0.678 61.591 62.300 -0.052 0.000 0.860 117 V CB 2.017 33.675 31.823 -0.276 0.000 0.991 117 V HN 0.903 nan 8.190 nan 0.000 0.427 118 T N 4.021 118.568 114.554 -0.013 0.000 2.861 118 T HA 0.625 4.975 4.350 0.000 0.000 0.287 118 T C -0.638 174.057 174.700 -0.009 0.000 1.003 118 T CA -0.472 61.632 62.100 0.006 0.000 0.977 118 T CB 1.874 70.745 68.868 0.005 0.000 0.996 118 T HN 0.334 nan 8.240 nan 0.000 0.448 119 V N 3.486 123.401 119.914 0.001 0.000 2.380 119 V HA 0.430 4.550 4.120 0.000 0.000 0.286 119 V C 0.582 176.674 176.094 -0.002 0.000 1.015 119 V CA -0.894 61.402 62.300 -0.007 0.000 0.834 119 V CB 1.064 32.883 31.823 -0.005 0.000 1.009 119 V HN 1.087 nan 8.190 nan 0.000 0.428 120 S N 4.221 119.917 115.700 -0.006 0.000 2.652 120 S HA 0.750 5.220 4.470 0.000 0.000 0.267 120 S C 0.174 174.772 174.600 -0.004 0.000 1.201 120 S CA -0.472 57.726 58.200 -0.003 0.000 0.996 120 S CB 1.541 64.738 63.200 -0.005 0.000 1.054 120 S HN 0.596 nan 8.310 nan 0.000 0.561 121 S N 0.000 115.698 115.700 -0.003 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 121 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517